CID 44145941

3-ethoxy-2-oxobutyraldehyde bisthiosemicarbazone

Structural Information

Molecular Formula
C8H16N6OS2
SMILES
CCOCC/C(=N\NC(=S)N)/C=N/NC(=S)N
InChI
InChI=1S/C8H16N6OS2/c1-2-15-4-3-6(12-14-8(10)17)5-11-13-7(9)16/h5H,2-4H2,1H3,(H3,9,13,16)(H3,10,14,17)/b11-5+,12-6+
InChIKey
NCVSJEGHRODBFD-YDWXAUTNSA-N
Compound name
[(E)-[(1E)-1-(carbamothioylhydrazinylidene)-4-ethoxybutan-2-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0827 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.08998 158.1
[M+Na]+ 299.07192 159.8
[M-H]- 275.07542 158.2
[M+NH4]+ 294.11652 172.5
[M+K]+ 315.04586 155.9
[M+H-H2O]+ 259.07996 148.5
[M+HCOO]- 321.08090 173.8
[M+CH3COO]- 335.09655 213.9
[M+Na-2H]- 297.05737 157.5
[M]+ 276.08215 155.3
[M]- 276.08325 155.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.